============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4sP1 CYS 408 HA 0.00 -0.07 0.23 -0.75 4.58 3.98 1n4sP1 CYS 408 HB2 0.00 0.07 0.06 -0.04 2.97 3.06 1n4sP1 CYS 408 HB3 0.00 -0.11 0.06 -0.04 2.97 2.87 1n4sP1 VAL 409 H 0.00 0.11 0.09 -0.55 8.24 7.90 1n4sP1 VAL 409 HA 0.00 0.15 0.40 -0.75 4.13 3.92 1n4sP1 VAL 409 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1n4sP1 VAL 409 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1n4sP1 VAL 409 HG23 0.00 -0.00 0.02 -0.04 0.95 0.92 1n4sP1 ILE 410 H 0.00 0.01 -0.21 -0.55 8.25 7.50 1n4sP1 ILE 410 HA 0.00 0.34 1.06 -0.75 4.18 4.83 1n4sP1 ILE 410 HB 0.00 0.03 0.13 -0.04 1.89 2.02 1n4sP1 ILE 410 HG12 0.00 -0.09 -0.03 -0.04 1.49 1.34 1n4sP1 ILE 410 HG13 0.00 0.05 -0.29 -0.04 1.21 0.93 1n4sP1 ILE 410 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 1n4sP1 ILE 410 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1n4sP1 LEU 411 H 0.00 0.20 -0.33 -0.55 8.37 7.69 1n4sP1 LEU 411 HA 0.00 0.21 0.52 -0.75 4.35 4.33 1n4sP1 LEU 411 HB2 0.00 -0.05 -0.09 -0.04 1.64 1.46 1n4sP1 LEU 411 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1n4sP1 LEU 411 HG 0.00 0.04 -0.46 -0.04 1.64 1.18 1n4sP1 LEU 411 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1n4sP1 LEU 411 HD23 0.00 0.01 0.07 -0.04 0.89 0.93